3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid

C17H21N3O7 — CID 171800273

IUPAC3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid
SMILESCOc1ccc(C(=O)NCCOCCC(=O)O)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C17H21N3O7/c1-26-13-3-2-11(16(24)18-6-9-27-8-5-15(22)23)10-12(13)20-7-4-14(21)19-17(20)25/h2-3,10H,4-9H2,1H3,(H,18,24)(H,22,23)(H,19,21,25)
InChIKeyKQGSLKGGCPXREY-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.36
Rot. Bonds9

About 3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid

3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid (PubChem CID 171800273) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid
PubChem CID171800273
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid
SMILESCOc1ccc(C(=O)NCCOCCC(=O)O)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C17H21N3O7/c1-26-13-3-2-11(16(24)18-6-9-27-8-5-15(22)23)10-12(13)20-7-4-14(21)19-17(20)25/h2-3,10H,4-9H2,1H3,(H,18,24)(H,22,23)(H,19,21,25)
InChIKeyKQGSLKGGCPXREY-UHFFFAOYSA-N
XLogP0.36
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[2-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172604144
3-[[4-methoxy-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoic acid
CID 119351118
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxy-N-piperidin-4-ylbenzamide
CID 172604568
1-[2-methoxy-5-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-1,3-diazinane-2,4-dione
CID 171521582
phenyl 3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoate
CID 175264333
2-[[4-methoxy-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]acetic acid
CID 119350135
3-[4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidin-1-yl]propanoic acid
CID 171800036
3-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoic acid;3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CID 167653140
1-[5-[4-[4-(aminomethyl)benzoyl]piperazine-1-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
CID 172604784
4-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
CID 139534480
3-[2-[(3-methoxybenzoyl)amino]ethoxy]propanoic acid
CID 112739190
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 175658269

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid (CID 171800273) is 3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid is COc1ccc(C(=O)NCCOCCC(=O)O)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid?
The InChIKey is KQGSLKGGCPXREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-26-13-3-2-11(16(24)18-6-9-27-8-5-15(22)23)10-12(13)20-7-4-14(21)19-17(20)25/h2-3,10H,4-9H2,1H3,(H,18,24)(H,22,23)(H,19,21,25).
What are the key properties of 3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid?
3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid has a molecular weight of 379.37 g/mol, XLogP of 0.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 171800273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).